2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C59H35N3 — CID 58273822

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)c([2H])c1[2H]
InChIInChI=1S/C59H35N3/c1-2-16-36(17-3-1)55-60-56(37-30-32-45-43-22-8-14-28-51(43)58(53(45)34-37)47-24-10-4-18-39(47)40-19-5-11-25-48(40)58)62-57(61-55)38-31-33-46-44-23-9-15-29-52(44)59(54(46)35-38)49-26-12-6-20-41(49)42-21-7-13-27-50(42)59/h1-35H/i1D,2D,3D,16D,17D
InChIKeyOIHUMLVIKWJNJK-BDNQOSTESA-N
MW790.98 g/mol
LogP13.56
Rot. Bonds3

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 58273822) has the molecular formula C59H35N3 and a molecular weight of 790.98 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
PubChem CID58273822
Molecular FormulaC59H35N3
Molecular Weight790.98 g/mol
Exact Mass790.31
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)c([2H])c1[2H]
InChIInChI=1S/C59H35N3/c1-2-16-36(17-3-1)55-60-56(37-30-32-45-43-22-8-14-28-51(43)58(53(45)34-37)47-24-10-4-18-39(47)40-19-5-11-25-48(40)58)62-57(61-55)38-31-33-46-44-23-9-15-29-52(44)59(54(46)35-38)49-26-12-6-20-41(49)42-21-7-13-27-50(42)59/h1-35H/i1D,2D,3D,16D,17D
InChIKeyOIHUMLVIKWJNJK-BDNQOSTESA-N
XLogP13.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.98
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 169060123
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 153279817
2-(9,9'-spirobi[fluorene]-2-yl)-4,6-bis(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 58273816
2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
CID 158924919
2-(9,9-dimethylfluoren-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 169060113
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 58273822) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The InChIKey is OIHUMLVIKWJNJK-BDNQOSTESA-N. The full InChI is InChI=1S/C59H35N3/c1-2-16-36(17-3-1)55-60-56(37-30-32-45-43-22-8-14-28-51(43)58(53(45)34-37)47-24-10-4-18-39(47)40-19-5-11-25-48(40)58)62-57(61-55)38-31-33-46-44-23-9-15-29-52(44)59(54(46)35-38)49-26-12-6-20-41(49)42-21-7-13-27-50(42)59/h1-35H/i1D,2D,3D,16D,17D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 790.98 g/mol, XLogP of 13.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 58273822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).